3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide

C23H26N6O2S — CID 54675539

IUPAC3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide
SMILESCn1cc(-c2cc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3cc2NC2CCCCC2)cn1
InChIInChI=1S/C23H26N6O2S/c1-29-14-16(13-25-29)19-11-22-20(12-21(19)26-17-7-3-2-4-8-17)23(28-27-22)15-6-5-9-18(10-15)32(24,30)31/h5-6,9-14,17,26H,2-4,7-8H2,1H3,(H,27,28)(H2,24,30,31)
InChIKeyPUJKNBHSGMNWBW-UHFFFAOYSA-N
MW450.57 g/mol
LogP4.02
Rot. Bonds5

About 3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide

3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide (PubChem CID 54675539) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide
PubChem CID54675539
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide
SMILESCn1cc(-c2cc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3cc2NC2CCCCC2)cn1
InChIInChI=1S/C23H26N6O2S/c1-29-14-16(13-25-29)19-11-22-20(12-21(19)26-17-7-3-2-4-8-17)23(28-27-22)15-6-5-9-18(10-15)32(24,30)31/h5-6,9-14,17,26H,2-4,7-8H2,1H3,(H,27,28)(H2,24,30,31)
InChIKeyPUJKNBHSGMNWBW-UHFFFAOYSA-N
XLogP4.02
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide?
The IUPAC name of 3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide (CID 54675539) is 3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide is Cn1cc(-c2cc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3cc2NC2CCCCC2)cn1.
What is the InChIKey of 3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide?
The InChIKey is PUJKNBHSGMNWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-29-14-16(13-25-29)19-11-22-20(12-21(19)26-17-7-3-2-4-8-17)23(28-27-22)15-6-5-9-18(10-15)32(24,30)31/h5-6,9-14,17,26H,2-4,7-8H2,1H3,(H,27,28)(H2,24,30,31).
What are the key properties of 3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide?
3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide has a molecular weight of 450.57 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 54675539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).